2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one

C22H29N3O2S — CID 84840131

IUPAC2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
SMILESCC(C)n1c(SCC(=O)N2CCCC3CCCCC32)nc2ccccc2c1=O
InChIInChI=1S/C22H29N3O2S/c1-15(2)25-21(27)17-10-4-5-11-18(17)23-22(25)28-14-20(26)24-13-7-9-16-8-3-6-12-19(16)24/h4-5,10-11,15-16,19H,3,6-9,12-14H2,1-2H3
InChIKeyLKYUFKTVJIXTFA-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.25
Rot. Bonds4

About 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one

2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one (PubChem CID 84840131) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
PubChem CID84840131
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
SMILESCC(C)n1c(SCC(=O)N2CCCC3CCCCC32)nc2ccccc2c1=O
InChIInChI=1S/C22H29N3O2S/c1-15(2)25-21(27)17-10-4-5-11-18(17)23-22(25)28-14-20(26)24-13-7-9-16-8-3-6-12-19(16)24/h4-5,10-11,15-16,19H,3,6-9,12-14H2,1-2H3
InChIKeyLKYUFKTVJIXTFA-UHFFFAOYSA-N
XLogP4.25
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one
CID 8981753
(2R)-1-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-2-carboxamide
CID 8807529
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(methylamino)quinazolin-2-yl]sulfanylethanone
CID 25488988
2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one
CID 11933611
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 2610925
N-(dicyclopropylmethyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 31191233
2-cyclohexylsulfanyl-3-propan-2-ylquinazolin-4-one
CID 10086293
2-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 27971728
3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 9489671
(3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide
CID 8807532
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 17411281
2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-3-propan-2-ylquinazolin-4-one
CID 24654189

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
The IUPAC name of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one (CID 84840131) is 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
The canonical SMILES for 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one is CC(C)n1c(SCC(=O)N2CCCC3CCCCC32)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
The InChIKey is LKYUFKTVJIXTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-15(2)25-21(27)17-10-4-5-11-18(17)23-22(25)28-14-20(26)24-13-7-9-16-8-3-6-12-19(16)24/h4-5,10-11,15-16,19H,3,6-9,12-14H2,1-2H3.
What are the key properties of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one has a molecular weight of 399.56 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 84840131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).